1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase ID: 488409
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C(C(=O)Nc2cnc(cc2)C)CNCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCNCC1C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C18H24N6O2/c1-4-24-13(3)9-15(22-24)18(26)23-8-7-19-11-16(23)17(25)21-14-6-5-12(2)20-10-14/h5-6,9-10,16,19H,4,7-8,11H2,1-3H3,(H,21,25)
• InChIKey: ZQIMPCQPSPMNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• Synonyms: 1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5412632
• LogD (pH = 7.4): -0.024483282
• Log P: 0.14332879
• Molar Refractivity: 110.6567 cm^3
• Polarizability: 37.03949 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.69
• LOG S: -2.52
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4